(1S,5R)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

• ChemBase编号: 824063
• 分子式: C19H24N4O
• 平均质量: 324.42006
• 单一同位素质量: 324.19501141
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C)CN1C[C@@H]2C(=O)N[C@H](C1)CCC2
• Canonical SMILES: Cc1ccc(cc1)c1n[nH]cc1CN1C[C@@H]2CCC[C@H](C1)C(=O)N2
• InChI: InChI=1S/C19H24N4O/c1-13-5-7-14(8-6-13)18-16(9-20-22-18)11-23-10-15-3-2-4-17(12-23)21-19(15)24/h5-9,15,17H,2-4,10-12H2,1H3,(H,20,22)(H,21,24)/t15-,17+/m1/s1
• InChIKey: MSDSEVZPKZWBRC-WBVHZDCISA-N

名称和登记号

名称

• IUPAC标准名: (1S,5R)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• IUPAC传统名: (1S,5R)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one
• 别名: (1S*,5R*)-3-{[3-(4-methylphenyl)-1H-pyrazol-4-yl]methyl}-3,9-diazabicyclo[3.3.2]decan-10-one

理论计算性质

JChem

• Acid pKa: 14.144114
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -0.43560657
• LogD (pH = 7.4): 1.1767759
• Log P: 2.743886
• 摩尔折射率: 95.3425 cm^3
• 极化性: 37.71305 Å^3
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 2
• Log P: 1.55
• LOG S: -2.89
• 极化表面积: 61.02 Å^2
• 可自由旋转的化学键: 3